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CHEMDIV-ZINC03647289

 MMsINC code: MMs00913604
Type: Neutral
Formula: C20H14FN3O2S
SMILES:   S(Cc1ccccc1)c1nc(nn1C(=O)c1ccc(F)cc1)-c1occc1
InChI:   InChI=1/C20H14FN3O2S/c21-16-10-8-15(9-11-16)19(25)24-20(27-13-14-5-2-1-3-6-14)22-18(23-24)17-7-4-12-26-17/h1-12H,13H2

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Potential Energy
Epot(MMFF94)=104.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.415 g/mol  logS: -7.97173  SlogP: 4.9244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370307  Sterimol/B1: 3.61532  Sterimol/B2: 3.63095  Sterimol/B3: 5.10185
  Sterimol/B4: 9.11215  Sterimol/L: 17.6462 
 
 Surface and Volume Properties
  Accessible surface: 646.901  Positive charged surface: 315.72  Negative charged surface: 331.181  Volume: 341.25
  Hydrophobic surface: 547.627  Hydrophilic surface: 99.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.